The rapid consumption of fossil fuels and the decline of conventional energy sources are diverting the world energy demand towards clean and sustainable energy. Hydrogen gas is under consideration for past few years as the clean energy source. But hydrogen itself is facing storage and transportation issues, and liquid organic hydrogen carriers (LOHCs) are the viable potential option to meet this need of the hour. Methylcyclohexane-toluene (MCH-Toluene) is one of the most appropriate LOHCs as compared to any other. Several studies in the past have focused mainly on the sensitivity analysis or the effect of catalysts on different operational parameters such as conversion of the reaction, but according to the best of authors’ knowledge, the MCH-Toluene dehydrogenation system has not yet been rigorously optimized to reduce the total energy demand of the system. This study first unfolds the process configuration modification of the MCH-Toluene dehydrogenation system for its retrofitting based on heat integration. This retrofitted MCH-Toluene dehydrogenation system is then rigorously optimized to present an optimal process with respect to energy demand. A fast converging and consistent optimization approach named teaching learning self-study algorithm is used to achieve maximum potential thermodynamic performance of the proposed retrofit. The optimization of the system results in the total energy demand of the system reduced by the 6.07% as compared to the base case. The economic evaluation shows that the total investment required for MCH-toluene system and the total annual operating cost are reduced from $ 2.67 million and $ 2.42 million in the base case to $ 1.36 million and $ 1.6 million in this case, respectively. The levelized cost of hydrogen product is decreased from 1.6 $/kg H2 in the base case to 1.08 $/kg H2 in this study. As this method is reliable and efficient to reduce the total energy demand of the system, it could be more beneficial and helpful for the process engineers in the future.